1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea

• ChemBase编号: 490749
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1[nH]c(c(c1C)CCNC(=O)Nc1cc2c(cc1)COC2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20N4O2/c1-10-15(11(2)20-19-10)5-6-17-16(21)18-14-4-3-12-8-22-9-13(12)7-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20)(H2,17,18,21)
• InChIKey: BUDXMSHRHKBYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea
• IUPAC传统名: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea
• 别名: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.447208
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3729473
• LogD (pH = 7.4): 1.3762974
• Log P: 1.3763405
• 摩尔折射率: 87.4123 cm^3
• 极化性: 31.754745 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.06
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4